1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea

C20H20N4O2S — CID 15628886

IUPAC1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNc2nc3ccccc3cc2C2OCCO2)cc1
InChIInChI=1S/C20H20N4O2S/c1-13-6-8-15(9-7-13)21-20(27)24-23-18-16(19-25-10-11-26-19)12-14-4-2-3-5-17(14)22-18/h2-9,12,19H,10-11H2,1H3,(H,22,23)(H2,21,24,27)
InChIKeySMZXOQIIJVWNGO-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.90
Rot. Bonds4

About 1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea

1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 15628886) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea
PubChem CID15628886
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNc2nc3ccccc3cc2C2OCCO2)cc1
InChIInChI=1S/C20H20N4O2S/c1-13-6-8-15(9-7-13)21-20(27)24-23-18-16(19-25-10-11-26-19)12-14-4-2-3-5-17(14)22-18/h2-9,12,19H,10-11H2,1H3,(H,22,23)(H2,21,24,27)
InChIKeySMZXOQIIJVWNGO-UHFFFAOYSA-N
XLogP3.90
TPSA67.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea
CID 2331057
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
3-(1,3-dioxolan-2-yl)-2-iodoquinoline
CID 11347989
1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea
CID 8655396
1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea
CID 91927994
1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 3038441
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 8001100
1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea
CID 118729686
1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea
CID 51562701
1-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-3-(4-methylphenyl)thiourea
CID 10088570
1-acridin-3-yl-3-cyclopropylthiourea
CID 126196525

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea (CID 15628886) is 1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNc2nc3ccccc3cc2C2OCCO2)cc1.
What is the InChIKey of 1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea?
The InChIKey is SMZXOQIIJVWNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13-6-8-15(9-7-13)21-20(27)24-23-18-16(19-25-10-11-26-19)12-14-4-2-3-5-17(14)22-18/h2-9,12,19H,10-11H2,1H3,(H,22,23)(H2,21,24,27).
What are the key properties of 1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea?
1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 380.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 15628886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).